(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid

C24H25N3O5 — CID 69349545

IUPAC(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C(C)O
InChIInChI=1S/C24H25N3O5/c1-13-7-6-8-14(2)20(13)27-24(32)25-19-12-17-10-5-4-9-16(17)11-18(19)22(29)26-21(15(3)28)23(30)31/h4-12,15,21,28H,1-3H3,(H,26,29)(H,30,31)(H2,25,27,32)/t15?,21-/m0/s1
InChIKeyZPABLENUOHJZIQ-FXMQYSIJSA-N
MW435.48 g/mol
LogP3.66
Rot. Bonds6

About (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid

(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid (PubChem CID 69349545) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid
PubChem CID69349545
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C(C)O
InChIInChI=1S/C24H25N3O5/c1-13-7-6-8-14(2)20(13)27-24(32)25-19-12-17-10-5-4-9-16(17)11-18(19)22(29)26-21(15(3)28)23(30)31/h4-12,15,21,28H,1-3H3,(H,26,29)(H,30,31)(H2,25,27,32)/t15?,21-/m0/s1
InChIKeyZPABLENUOHJZIQ-FXMQYSIJSA-N
XLogP3.66
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
CID 57423597
(2S,3R)-3-propan-2-yloxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid
CID 44571998
methyl (2S)-3-methoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349285
(2S)-2-[[3-[(2-chloro-6-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 57423360
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoate
CID 69349237
2-[[3-[(2,6-diethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-phenylacetic acid
CID 58994832
(2S)-2-cyclohexyl-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]acetic acid
CID 44571381
(2S)-2-[[3-[(2-methylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanedioic acid
CID 58994736
2-[(2,3-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61200115
lithium;(2S)-2-[[3-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-2-cyclohexylacetic acid;hydroxide;hydrate
CID 159733827
3-hydroxy-2-(naphthalene-2-carbonylamino)butanoic acid
CID 16777702
2-[(2-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 61213819

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid (CID 69349545) is (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid is Cc1cccc(C)c1NC(=O)Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C(C)O.
What is the InChIKey of (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid?
The InChIKey is ZPABLENUOHJZIQ-FXMQYSIJSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-13-7-6-8-14(2)20(13)27-24(32)25-19-12-17-10-5-4-9-16(17)11-18(19)22(29)26-21(15(3)28)23(30)31/h4-12,15,21,28H,1-3H3,(H,26,29)(H,30,31)(H2,25,27,32)/t15?,21-/m0/s1.
What are the key properties of (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid?
(2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid has a molecular weight of 435.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2,6-dimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 69349545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).